Hi Angus, reading SMARTS and converting them into DataWarrior format (idcodes) is on the list of things to be done, but not available yet. For a small set of substructures one could always draw them by hand, e.g. within a 'substructure list filter', but for the PAINS collection it would be a pain. An issue for the SMARTS to DataWarrior-idcodes conversion will be that SMARTS's and idcode's query features don't map 1-to-1 and that DataWarrior substructure searches don't allow recursive features. Thus, recursive SMARTS would need to be represented by multiple substructure fragments, which will be difficult to implement and also would have its limits. Thomas

As an aside I wonder if people would be interested in a 'macro exchange' where people could share Macros they've set up? I find them really useful and would find it very useful (inspiring) to see what other people are setting them up to do. I have a few very rudimentary ones I would be willing to share to get things kicked off.